(1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol

C49H70N6O8S2 — CID 91492850

IUPAC(1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol
SMILESCc1ccc2c(c1O)CCOC2NC(C1CCN(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)CC1)[C@@]1(C2CCN(S(=O)(=O)N3CCCCC3)CC2)Cc2c(ccc(C)c2O)[C@H](CN)O1
InChIInChI=1S/C49H70N6O8S2/c1-34-12-14-42-41(45(34)56)21-30-62-48(42)51-47(38-17-26-54(27-18-38)65(60,61)53-24-15-37(16-25-53)31-36-9-5-3-6-10-36)49(32-43-40(44(33-50)63-49)13-11-35(2)46(43)57)39-19-28-55(29-20-39)64(58,59)52-22-7-4-8-23-52/h3,5-6,9-14,37-39,44,47-48,51,56-57H,4,7-8,15-33,50H2,1-2H3/t44-,47?,48?,49-/m0/s1
InChIKeyGFWINKXMFJCWQT-RRFYCOCPSA-N
MW935.27 g/mol
LogP5.61
Rot. Bonds12

About (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol

(1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol (PubChem CID 91492850) has the molecular formula C49H70N6O8S2 and a molecular weight of 935.27 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol
PubChem CID91492850
Molecular FormulaC49H70N6O8S2
Molecular Weight935.27 g/mol
Exact Mass934.47
IUPAC Name(1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol
SMILESCc1ccc2c(c1O)CCOC2NC(C1CCN(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)CC1)[C@@]1(C2CCN(S(=O)(=O)N3CCCCC3)CC2)Cc2c(ccc(C)c2O)[C@H](CN)O1
InChIInChI=1S/C49H70N6O8S2/c1-34-12-14-42-41(45(34)56)21-30-62-48(42)51-47(38-17-26-54(27-18-38)65(60,61)53-24-15-37(16-25-53)31-36-9-5-3-6-10-36)49(32-43-40(44(33-50)63-49)13-11-35(2)46(43)57)39-19-28-55(29-20-39)64(58,59)52-22-7-4-8-23-52/h3,5-6,9-14,37-39,44,47-48,51,56-57H,4,7-8,15-33,50H2,1-2H3/t44-,47?,48?,49-/m0/s1
InChIKeyGFWINKXMFJCWQT-RRFYCOCPSA-N
XLogP5.61
TPSA178.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.27
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol with MolForge

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Related Compounds

(1R,3S)-1-(aminomethyl)-3-[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
CID 67089740
1-(4-benzylpiperidin-1-yl)sulfonyl-3-methylpiperidine
CID 75872723
(2S)-2-benzyl-4-pyrrolidin-1-ylsulfonylmorpholine
CID 28732849
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide
CID 95719377
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
5-(4-benzylpiperidine-1-carbonyl)-N,2,3-trimethylbenzenesulfonamide
CID 24639837
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
1-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119320484
(3S)-N-[3-(4-benzylpiperidin-1-yl)propyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 92686982

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol (CID 91492850) is (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol is Cc1ccc2c(c1O)CCOC2NC(C1CCN(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)CC1)[C@@]1(C2CCN(S(=O)(=O)N3CCCCC3)CC2)Cc2c(ccc(C)c2O)[C@H](CN)O1.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol?
The InChIKey is GFWINKXMFJCWQT-RRFYCOCPSA-N. The full InChI is InChI=1S/C49H70N6O8S2/c1-34-12-14-42-41(45(34)56)21-30-62-48(42)51-47(38-17-26-54(27-18-38)65(60,61)53-24-15-37(16-25-53)31-36-9-5-3-6-10-36)49(32-43-40(44(33-50)63-49)13-11-35(2)46(43)57)39-19-28-55(29-20-39)64(58,59)52-22-7-4-8-23-52/h3,5-6,9-14,37-39,44,47-48,51,56-57H,4,7-8,15-33,50H2,1-2H3/t44-,47?,48?,49-/m0/s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol?
(1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol has a molecular weight of 935.27 g/mol, XLogP of 5.61, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-[[1-(4-benzylpiperidin-1-yl)sulfonylpiperidin-4-yl]-[(5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-1-yl)amino]methyl]-6-methyl-3-(1-piperidin-1-ylsulfonylpiperidin-4-yl)-1,4-dihydroisochromen-5-ol is sourced from PubChem (CID 91492850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).